CID 86114376

4-ethynylbicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
C#CC12CCC(CC1)(CC2)C(=O)O
InChI
InChI=1S/C11H14O2/c1-2-10-3-6-11(7-4-10,8-5-10)9(12)13/h1H,3-8H2,(H,12,13)
InChIKey
STYILKNLWBCLDW-UHFFFAOYSA-N
Compound name
4-ethynylbicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.09938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.106656 148.6
[M+Na]+ 201.088598 158.0
[M-H]- 177.092104 144.9
[M+NH4]+ 196.133203 173.5
[M+K]+ 217.062538 148.0
[M+H-H2O]+ 161.096640 139.9
[M+HCOO]- 223.097581 154.3
[M+CH3COO]- 237.113231 157.8
[M+Na-2H]- 199.074046 158.1
[M]+ 178.09883142 143.3
[M]- 178.09992858 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.